diff --git a/.github/workflows/python-app.yml b/.github/workflows/python-app.yml index 5ec07ac..8919c89 100644 --- a/.github/workflows/python-app.yml +++ b/.github/workflows/python-app.yml @@ -3,35 +3,52 @@ name: prepmd CI -env: - KEY_MODELLER: MODELIRANJE - on: - workflow_dispatch: - pull_request: push: - branches: - - main + branches: [main] + pull_request: + schedule: + - cron: '0 8 * * 1' + workflow_dispatch: jobs: tests: - name: tests + name: Run tests + runs-on: ${{ matrix.os }} strategy: fail-fast: false matrix: - platform: [windows-latest, macos-latest, ubuntu-latest] - python-version: ['3.13'] + os: [ubuntu-24.04, windows-2025, macos-15] + python-version: ["3.13"] - runs-on: $${{ matrix.platform }} + env: + KEY_MODELLER: MODELIRANJE steps: - - uses: conda-incubator/setup-miniconda@v3 - with: - miniconda-version: "latest" - - - name: tests - run: | - conda env create -f environment.yml - conda activate prep - conda install pytest - pytest + - name: Checkout repo + uses: actions/checkout@v5.0.0 + + - name: Set up Miniconda + uses: conda-incubator/setup-miniconda@v3 + with: + python-version: ${{ matrix.python-version }} + environment-file: environment.yaml + activate-environment: prep + auto-update-conda: true + auto-activate-base: false + + - name: Verify conda environment + shell: bash -l {0} + run: | + conda info + conda list + + - name: Install additional testing dependencies + shell: bash -l {0} + run: | + conda install -y pytest pytest-cov + + - name: Run test suite + shell: bash -l {0} + run: | + pytest --cov=prepmd --cov-report=term-missing --cov-append . diff --git a/README.md b/README.md index b6b19ef..33491a3 100644 --- a/README.md +++ b/README.md @@ -12,7 +12,7 @@ A utility to automatically prepare structures from the PDB for molecular dynamic ## Installation * Install [Conda](https://conda-forge.org/download/) (if you don't already have it) -* Clone this repo and enter the folder: `git clone git@github.com:HECBioSim/prepmd.git && cd prepmd` +* Clone this repo and enter the folder: `git clone https://github.com/CCPBioSim/mdprep.git && cd prepmd` * Run `conda env create --name prepmd --file environment.yaml && conda activate prepmd && pip install .` * For the modeller part of the workflow to work, you need to get a [modeller license key](https://salilab.org/modeller/registration.html) and add it to modeller's config.py file. If you use conda, the key will be in `envs/prepmd/lib/modeller-10.7/modlib/modeller/config.py` relative to the path where conda is installed.